N-(1-benzyl-3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-chloroacetamide

• ChemBase ID: 247778
• Molecular Formular: C16H16ClN3O
• Molecular Mass: 301.77074
• Monoisotopic Mass: 301.09818983
• SMILES: c1(n(c(c(c1C#N)C)C)Cc1ccccc1)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1c(C#N)c(c(n1Cc1ccccc1)C)C
• InChI: InChI=1S/C16H16ClN3O/c1-11-12(2)20(10-13-6-4-3-5-7-13)16(14(11)9-18)19-15(21)8-17/h3-7H,8,10H2,1-2H3,(H,19,21)
• InChIKey: USHZIIAOSVZCEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-benzyl-3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(1-benzyl-3-cyano-4,5-dimethylpyrrol-2-yl)-2-chloroacetamide
• Synonyms: N-(1-benzyl-3-cyano-4,5-dimethyl-1H-pyrrol-2-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD06655475
• PubChem SID: 164303688
• PubChem CID: 2560451

CALCULATED PROPERTIES

• Acid pKa: 13.222471
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.434703
• LogD (pH = 7.4): 3.4347026
• Log P: 3.434703
• Molar Refractivity: 85.1081 cm^3
• Polarizability: 31.460424 Å^3
• Polar Surface Area: 57.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.169

Product Information

• Purity: 95%